| Properties | Image |
|---|
| MNX_ID | MNXM109133 |
 |
| reference | chebi:67974 |
| formula | C51H82O18 |
| global charge | 0 |
| mol weight | 983.199 |
| InChIKey | KHJOAMACTMVVSI-INNZOIJBSA-N |
| InChI | InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)33(55)28(24-53)64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)32(54)27(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,48-,49+,50+,51-/m0/s1 |
| SMILES | CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)33(55)28(24-53)64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)32(54)27(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,48-,49+,50+,51-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:10][CH2:21][O:63][C:41]([C@@H:40]1[C@@H:39]([O:67][C@H:42]2[C@H:36]([OH:58])[C@@H:33]([OH:55])[C@H:28]([CH2:24][OH:53])[O:64]2)[C@H:35]([OH:57])[C@@H:38]([OH:60])[C@H:44]([O:66][C@H:31]2[CH2:14][CH2:15][C@@:48]3([CH3:6])[C@@H:29]([CH2:13][CH2:16][C@:50]4([CH3:8])[C@@H:30]3[CH2:12][CH:11]=[C:25]3[C@@H:26]5[CH2:22][C:46]([CH3:2])([CH3:3])[CH2:17][CH2:19][C@:51]5([C:45](=[O:62])[O:69][C@H:43]5[C@H:37]([OH:59])[C@@H:34]([OH:56])[C@H:32]([OH:54])[C@@H:27]([CH2:23][OH:52])[O:65]5)[CH2:20][CH2:18][C@:49]34[CH3:7])[C:47]2([CH3:4])[CH3:5])[O:68]1)=[O:61] |
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